 | David Hernández-Castillo University of Vienna Institute of Theoretical Chemistry Währinger Str. 17 1090 Vienna Austria david.hernandez.castillo@univie.ac.at +43 1 4277 52759 ORCID: 0000-0002-2646-1644 |
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All-Atom Molecular Dynamics Simulations of Grafted Poly(N,N-dimethylaminoethyl Methacrylate) Brushes J. Phys. Chem. B 29, 2105–2114, (2025), DOI: 10.1021/acs.jpcb.4c07928 16. A. F. Tiefel, D. J. Grenda, C. Allacher, E. Harrer, R. J. Kutta, D. Hernández-Castillo, P. R. Narasimhamurthy, K. Zeitler, L. González, J. Rehbein, P. Nuernberger, A. Breder Unimolecular Net Heterolysis of Symmetric and Homopolar σ-bonds Nature 632, 550–556, (2024), DOI: 10.1038/s41586-024-07622-7 15. D. Hernández-Castillo, I. Eder, L. González Guidelines to Calculate Non-radiative Deactivation Mechanisms of Ruthenium tris(bipyridine) Derivatives Coord. Chem. Rev. 510, 215819, (2024), DOI: 10.1016/j.ccr.2024.215819 D. Hernández-Castillo, I. Eder, L. González Multiple Triplet Metal-Centered Jahn-Teller Isomers Determine Temperature-Dependent Luminescence Lifetimes in [Ru(bpy)3]2+ Angew. Chem. Int. Ed. 62, e202308803, (2023), DOI: 10.1002/anie.202308803 Cover Image: D. Hernández-Castillo, R. E. P. Nau, M. Schmid, S. Tschierlei, S. Rau, L. González Origins of the Reactivity in 1,3-Dipolar Cycloadditions of Acyl Isocyanide Ylides Eur. J. Org. Chem. 26, e202201028, (2023), DOI: 10.1002/ejoc.202201028 12. N. Sinambela, R. Jacobi, D. Hernández-Castillo, E. Hofmeister, N. Hagmeyer, B. Dietzek-Ivanšić, L. González, A. Pannwitz Alignment and Photooxidation Dynamics of a Perylene Diimide Chromophore in Lipid Bilayers Mol. Syst. Des. Eng. 8, 842-852 , (2023), DOI: 10.1039/D2ME00243D 11. R. Jacobi, D. Hernández-Castillo, N. Sinambela, J. Boesking, A. Pannwitz, L. González Computation of Förster Resonance Energy Transfer in Lipid Bilayer Membranes J. Phys. Chem. A. 126, 8070–8081, (2022), DOI: 10.1021/acs.jpca.2c04524 10. J. Kruse, M. Langer, I. Romanenko, I. Trentin, D. Hernández-Castillo, L. González, F. H. Schacher, C. Streb Polyoxometalate-Soft Matter Composite Materials: Design Strategies, Applications and Future Directions Adv. Funct. Mater. 32, 2208428, (2022), DOI: 10.1002/adfm.202208428 9. R. González-Alemán, D. Platero-Rochart, D. Hernández-Castillo, E. W. Hernández-Rodríguez, J. Caballero, F. Leclerc, L. Montero-Cabrera BitQT: A Graph-Based Approach to the Quality Threshold Clustering of Molecular Dynamics J. Bioinform., (accepted), (2021), DOI: 10.1093/bioinformatics/btab595 8. S. Amthor, D. Hernández-Castillo, B. Maryasin, P. Seeber, A. K. Mengele, S. Gräfe, L. González, S. Rau Strong Ligand Stabilization Based on π–Extension in a Series of Ruthenium Terpyridine Water Oxidation Catalyst Chem. Eur. J. 27, 16871-16878, (2021), DOI: 10.1002/chem.202102905 Cover Image: Activation by Oxidation and Ligand Exchange in a Molecular Manganese Vanadium Oxide Water Oxidation Catalyst Chem. Sci. 12, 12918-12927, (2021), DOI: 10.1039/D1SC03239A G. Cardenas, I. Trentin, L. Schwiedrzik, D. Hernández-Castillo, G. A. Lowe, J. Kund, C. Kranz, S. Klinger, R. Stach, B. Mizaikoff, P. Marquetand, J. Nogueira, C. Streb, L. González, Cover Image: Diastereoselective Synthesis of Steroid-[60]Fullerene Hybrids and Theoretical Underpinning J. Org. Chem. 2020, 85, 2, 2426-2437, (2020), DOI: 10.1021/acs.joc.9b03121 5. R. González-Alemán*, D. Hernández-Castillo, A. Rodríguez-Serradet, J. Caballero, E. W. Hernández-Rodríguez, L. Montero-Cabrera BitClust: Fast Geometrical Clustering of Long Molecular Dynamics Simulations J. Chem. Inf. Model. 2020, 60, 2, 444-448, (2019), DOI: 10.1021/acs.jcim.9b00828 4. R. González-Alemán*, D. Hernández-Castillo, J. Caballero*, L. A. Montero-Cabrera Quality Threshold Clustering of Molecular Dynamics: A Word of Caution J. Chem. Inf. Model. 2020, 60, 2, 467-472, (2019), DOI: 10.1021/acs.jcim.9b00558 Cover Image: Steroid-Fullerene Hybrids from Epiandrosterone: Synthesis, Characterization and Theoretical Study Eur. J. Org. Chem. 2018, 4512-4522, (2018), DOI: 10.1002/ejoc.201800622 Cover Image: Geometrical distortions and charge transfer in munchnöne regio-selectivity: A conceptual density functional study Int. J. Quantum Chem. 117, e25444, (2017), DOI: 10.1002/qua.25444 1. R. A. Miranda-Quintana, M. M. González, D. Hernández-Castillo, L. A. Montero-Cabrera, P. W. Ayers, C. Morell Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study J. Mol. Model. 23, 236, (2017), DOI: 10.1007/s00894-017-3382-0 |